USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 209 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.268 (180deg=-0.268) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 87:sc= 1.23 USER MOD Single : A 16 SER OG : rot 180:sc= -0.486 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 161:sc= -0.0511 (180deg=-0.449) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 176:sc= 1.38 (180deg=1.2) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -2.23! C(o=-2.2!,f=-9.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.464 5.360 1.406 1.00 0.00 N ATOM 2 CA GLY A 1 7.959 6.702 1.631 1.00 0.00 C ATOM 3 C GLY A 1 6.986 7.184 0.567 1.00 0.00 C ATOM 4 O GLY A 1 6.173 8.068 0.827 1.00 0.00 O ATOM 0 H2 GLY A 1 9.120 5.103 2.171 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.465 6.735 2.602 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.801 7.393 1.678 1.00 0.00 H new ATOM 8 N ILE A 2 7.064 6.620 -0.629 1.00 0.00 N ATOM 9 CA ILE A 2 6.182 7.025 -1.717 1.00 0.00 C ATOM 10 C ILE A 2 5.036 6.034 -1.880 1.00 0.00 C ATOM 11 O ILE A 2 5.271 4.842 -2.063 1.00 0.00 O ATOM 12 CB ILE A 2 6.957 7.136 -3.051 1.00 0.00 C ATOM 13 CG1 ILE A 2 8.118 8.130 -2.918 1.00 0.00 C ATOM 14 CG2 ILE A 2 6.028 7.548 -4.187 1.00 0.00 C ATOM 15 CD1 ILE A 2 7.686 9.534 -2.544 1.00 0.00 C ATOM 0 H ILE A 2 7.726 5.883 -0.872 1.00 0.00 H new ATOM 0 HA ILE A 2 5.777 8.004 -1.462 1.00 0.00 H new ATOM 0 HB ILE A 2 7.367 6.154 -3.287 1.00 0.00 H new ATOM 0 HG12 ILE A 2 8.814 7.762 -2.164 1.00 0.00 H new ATOM 0 HG13 ILE A 2 8.661 8.167 -3.862 1.00 0.00 H new ATOM 0 HG21 ILE A 2 6.597 7.619 -5.114 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.240 6.804 -4.301 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.582 8.516 -3.959 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.563 10.177 -2.469 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.014 9.924 -3.309 1.00 0.00 H new ATOM 0 HD13 ILE A 2 7.169 9.512 -1.584 1.00 0.00 H new ATOM 27 N PRO A 3 3.780 6.506 -1.812 1.00 0.00 N ATOM 28 CA PRO A 3 2.607 5.644 -1.953 1.00 0.00 C ATOM 29 C PRO A 3 2.622 4.851 -3.247 1.00 0.00 C ATOM 30 O PRO A 3 2.882 5.388 -4.323 1.00 0.00 O ATOM 31 CB PRO A 3 1.433 6.619 -1.957 1.00 0.00 C ATOM 32 CG PRO A 3 1.939 7.803 -1.226 1.00 0.00 C ATOM 33 CD PRO A 3 3.397 7.911 -1.586 1.00 0.00 C ATOM 0 HA PRO A 3 2.562 4.902 -1.156 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.133 6.877 -2.973 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.559 6.191 -1.466 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.397 8.703 -1.515 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.809 7.684 -0.150 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.550 8.521 -2.477 1.00 0.00 H new ATOM 0 HD3 PRO A 3 3.979 8.366 -0.785 1.00 0.00 H new ATOM 41 N CYS A 4 2.338 3.570 -3.128 1.00 0.00 N ATOM 42 CA CYS A 4 2.308 2.681 -4.269 1.00 0.00 C ATOM 43 C CYS A 4 1.030 2.888 -5.074 1.00 0.00 C ATOM 44 O CYS A 4 0.850 2.300 -6.137 1.00 0.00 O ATOM 45 CB CYS A 4 2.413 1.239 -3.790 1.00 0.00 C ATOM 46 SG CYS A 4 3.814 0.969 -2.663 1.00 0.00 S ATOM 0 H CYS A 4 2.122 3.118 -2.240 1.00 0.00 H new ATOM 0 HA CYS A 4 3.154 2.903 -4.919 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.488 0.961 -3.285 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.515 0.581 -4.653 1.00 0.00 H new ATOM 51 N GLY A 5 0.140 3.724 -4.548 1.00 0.00 N ATOM 52 CA GLY A 5 -1.116 3.993 -5.218 1.00 0.00 C ATOM 53 C GLY A 5 -2.226 3.111 -4.698 1.00 0.00 C ATOM 54 O GLY A 5 -3.383 3.521 -4.635 1.00 0.00 O ATOM 0 H GLY A 5 0.269 4.221 -3.666 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.387 5.040 -5.078 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.998 3.835 -6.290 1.00 0.00 H new ATOM 58 N GLU A 6 -1.865 1.898 -4.311 1.00 0.00 N ATOM 59 CA GLU A 6 -2.817 0.950 -3.783 1.00 0.00 C ATOM 60 C GLU A 6 -3.181 1.295 -2.354 1.00 0.00 C ATOM 61 O GLU A 6 -2.351 1.772 -1.575 1.00 0.00 O ATOM 62 CB GLU A 6 -2.261 -0.463 -3.834 1.00 0.00 C ATOM 63 CG GLU A 6 -2.206 -1.069 -5.223 1.00 0.00 C ATOM 64 CD GLU A 6 -1.673 -2.486 -5.195 1.00 0.00 C ATOM 65 OE1 GLU A 6 -0.476 -2.667 -4.891 1.00 0.00 O ATOM 66 OE2 GLU A 6 -2.454 -3.424 -5.435 1.00 0.00 O ATOM 0 H GLU A 6 -0.907 1.550 -4.356 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.712 1.002 -4.403 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.255 -0.459 -3.413 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.871 -1.103 -3.196 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -3.204 -1.064 -5.662 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -1.573 -0.455 -5.863 1.00 0.00 H new ATOM 73 N SER A 7 -4.420 1.041 -2.023 1.00 0.00 N ATOM 74 CA SER A 7 -4.930 1.300 -0.694 1.00 0.00 C ATOM 75 C SER A 7 -5.407 0.001 -0.055 1.00 0.00 C ATOM 76 O SER A 7 -6.146 -0.771 -0.668 1.00 0.00 O ATOM 77 CB SER A 7 -6.077 2.302 -0.766 1.00 0.00 C ATOM 78 OG SER A 7 -5.758 3.374 -1.637 1.00 0.00 O ATOM 0 H SER A 7 -5.108 0.648 -2.665 1.00 0.00 H new ATOM 0 HA SER A 7 -4.132 1.719 -0.082 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.981 1.802 -1.114 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.290 2.689 0.230 1.00 0.00 H new ATOM 0 HG SER A 7 -6.508 4.004 -1.669 1.00 0.00 H new ATOM 84 N CYS A 8 -5.003 -0.225 1.181 1.00 0.00 N ATOM 85 CA CYS A 8 -5.398 -1.418 1.914 1.00 0.00 C ATOM 86 C CYS A 8 -6.691 -1.151 2.670 1.00 0.00 C ATOM 87 O CYS A 8 -6.756 -1.254 3.900 1.00 0.00 O ATOM 88 CB CYS A 8 -4.274 -1.852 2.861 1.00 0.00 C ATOM 89 SG CYS A 8 -3.303 -0.463 3.537 1.00 0.00 S ATOM 0 H CYS A 8 -4.396 0.407 1.704 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.576 -2.234 1.214 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.706 -2.417 3.687 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.603 -2.527 2.329 1.00 0.00 H new ATOM 94 N VAL A 9 -7.719 -0.776 1.917 1.00 0.00 N ATOM 95 CA VAL A 9 -9.017 -0.467 2.490 1.00 0.00 C ATOM 96 C VAL A 9 -9.615 -1.706 3.144 1.00 0.00 C ATOM 97 O VAL A 9 -10.066 -1.658 4.289 1.00 0.00 O ATOM 98 CB VAL A 9 -9.997 0.078 1.427 1.00 0.00 C ATOM 99 CG1 VAL A 9 -11.284 0.564 2.078 1.00 0.00 C ATOM 100 CG2 VAL A 9 -9.349 1.194 0.621 1.00 0.00 C ATOM 0 H VAL A 9 -7.674 -0.679 0.903 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.864 0.308 3.241 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.246 -0.736 0.746 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.959 0.943 1.311 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.761 -0.263 2.604 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -11.055 1.360 2.786 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.056 1.564 -0.122 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.065 2.008 1.289 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.461 0.811 0.118 1.00 0.00 H new ATOM 110 N TRP A 10 -9.600 -2.811 2.413 1.00 0.00 N ATOM 111 CA TRP A 10 -10.127 -4.067 2.910 1.00 0.00 C ATOM 112 C TRP A 10 -9.128 -5.197 2.691 1.00 0.00 C ATOM 113 O TRP A 10 -8.952 -6.059 3.547 1.00 0.00 O ATOM 114 CB TRP A 10 -11.439 -4.407 2.203 1.00 0.00 C ATOM 115 CG TRP A 10 -12.543 -3.429 2.469 1.00 0.00 C ATOM 116 CD1 TRP A 10 -13.038 -2.495 1.604 1.00 0.00 C ATOM 117 CD2 TRP A 10 -13.280 -3.279 3.687 1.00 0.00 C ATOM 118 NE1 TRP A 10 -14.044 -1.780 2.208 1.00 0.00 N ATOM 119 CE2 TRP A 10 -14.211 -2.242 3.487 1.00 0.00 C ATOM 120 CE3 TRP A 10 -13.246 -3.924 4.926 1.00 0.00 C ATOM 121 CZ2 TRP A 10 -15.098 -1.836 4.481 1.00 0.00 C ATOM 122 CZ3 TRP A 10 -14.126 -3.520 5.912 1.00 0.00 C ATOM 123 CH2 TRP A 10 -15.041 -2.485 5.684 1.00 0.00 C ATOM 0 H TRP A 10 -9.224 -2.860 1.466 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.308 -3.957 3.979 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -11.260 -4.455 1.129 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -11.763 -5.400 2.516 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -12.690 -2.341 0.593 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -14.579 -1.028 1.775 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -12.544 -4.724 5.110 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -15.805 -1.038 4.308 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -14.108 -4.011 6.874 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -15.716 -2.193 6.475 1.00 0.00 H new ATOM 134 N ILE A 11 -8.483 -5.190 1.532 1.00 0.00 N ATOM 135 CA ILE A 11 -7.517 -6.215 1.187 1.00 0.00 C ATOM 136 C ILE A 11 -6.126 -5.618 1.009 1.00 0.00 C ATOM 137 O ILE A 11 -5.989 -4.430 0.708 1.00 0.00 O ATOM 138 CB ILE A 11 -7.925 -6.950 -0.107 1.00 0.00 C ATOM 139 CG1 ILE A 11 -8.175 -5.948 -1.241 1.00 0.00 C ATOM 140 CG2 ILE A 11 -9.156 -7.812 0.138 1.00 0.00 C ATOM 141 CD1 ILE A 11 -8.485 -6.598 -2.573 1.00 0.00 C ATOM 0 H ILE A 11 -8.615 -4.479 0.813 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.496 -6.929 2.010 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.106 -7.603 -0.408 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -9.004 -5.298 -0.963 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.296 -5.313 -1.353 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -9.431 -8.324 -0.784 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.936 -8.549 0.910 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -9.983 -7.181 0.463 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -8.650 -5.826 -3.325 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.647 -7.226 -2.875 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -9.382 -7.210 -2.479 1.00 0.00 H new ATOM 153 N PRO A 12 -5.077 -6.435 1.196 1.00 0.00 N ATOM 154 CA PRO A 12 -3.693 -5.993 1.049 1.00 0.00 C ATOM 155 C PRO A 12 -3.337 -5.726 -0.409 1.00 0.00 C ATOM 156 O PRO A 12 -3.832 -6.398 -1.315 1.00 0.00 O ATOM 157 CB PRO A 12 -2.859 -7.159 1.595 1.00 0.00 C ATOM 158 CG PRO A 12 -3.833 -8.098 2.229 1.00 0.00 C ATOM 159 CD PRO A 12 -5.153 -7.855 1.558 1.00 0.00 C ATOM 0 HA PRO A 12 -3.513 -5.056 1.577 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.306 -7.651 0.795 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.126 -6.808 2.321 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.516 -9.133 2.099 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.904 -7.919 3.302 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.284 -8.489 0.681 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.990 -8.058 2.226 1.00 0.00 H new ATOM 167 N CYS A 13 -2.487 -4.739 -0.618 1.00 0.00 N ATOM 168 CA CYS A 13 -2.052 -4.351 -1.951 1.00 0.00 C ATOM 169 C CYS A 13 -1.146 -5.415 -2.567 1.00 0.00 C ATOM 170 O CYS A 13 -0.391 -6.083 -1.857 1.00 0.00 O ATOM 171 CB CYS A 13 -1.314 -3.023 -1.855 1.00 0.00 C ATOM 172 SG CYS A 13 -2.158 -1.801 -0.796 1.00 0.00 S ATOM 0 H CYS A 13 -2.077 -4.181 0.131 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.925 -4.249 -2.596 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.312 -3.200 -1.465 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.198 -2.607 -2.856 1.00 0.00 H new ATOM 177 N ILE A 14 -1.211 -5.570 -3.886 1.00 0.00 N ATOM 178 CA ILE A 14 -0.382 -6.554 -4.570 1.00 0.00 C ATOM 179 C ILE A 14 1.079 -6.100 -4.586 1.00 0.00 C ATOM 180 O ILE A 14 1.998 -6.916 -4.487 1.00 0.00 O ATOM 181 CB ILE A 14 -0.878 -6.838 -6.015 1.00 0.00 C ATOM 182 CG1 ILE A 14 -0.114 -8.017 -6.625 1.00 0.00 C ATOM 183 CG2 ILE A 14 -0.745 -5.609 -6.903 1.00 0.00 C ATOM 184 CD1 ILE A 14 -0.338 -9.328 -5.901 1.00 0.00 C ATOM 0 H ILE A 14 -1.824 -5.031 -4.498 1.00 0.00 H new ATOM 0 HA ILE A 14 -0.461 -7.488 -4.013 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.935 -7.095 -5.955 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -0.413 -8.132 -7.667 1.00 0.00 H new ATOM 0 HG13 ILE A 14 0.952 -7.788 -6.622 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.101 -5.844 -7.906 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -1.339 -4.795 -6.489 1.00 0.00 H new ATOM 0 HG23 ILE A 14 0.301 -5.306 -6.951 1.00 0.00 H new ATOM 0 HD11 ILE A 14 0.235 -10.116 -6.390 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -0.012 -9.232 -4.865 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -1.398 -9.581 -5.926 1.00 0.00 H new ATOM 196 N SER A 15 1.286 -4.790 -4.695 1.00 0.00 N ATOM 197 CA SER A 15 2.626 -4.219 -4.717 1.00 0.00 C ATOM 198 C SER A 15 3.330 -4.405 -3.372 1.00 0.00 C ATOM 199 O SER A 15 4.549 -4.246 -3.273 1.00 0.00 O ATOM 200 CB SER A 15 2.562 -2.736 -5.078 1.00 0.00 C ATOM 201 OG SER A 15 1.787 -2.532 -6.244 1.00 0.00 O ATOM 0 H SER A 15 0.537 -4.102 -4.770 1.00 0.00 H new ATOM 0 HA SER A 15 3.204 -4.746 -5.476 1.00 0.00 H new ATOM 0 HB2 SER A 15 2.133 -2.174 -4.249 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.570 -2.352 -5.235 1.00 0.00 H new ATOM 0 HG SER A 15 0.843 -2.443 -5.998 1.00 0.00 H new ATOM 207 N SER A 16 2.563 -4.749 -2.340 1.00 0.00 N ATOM 208 CA SER A 16 3.118 -4.965 -1.011 1.00 0.00 C ATOM 209 C SER A 16 4.157 -6.082 -1.035 1.00 0.00 C ATOM 210 O SER A 16 5.138 -6.039 -0.297 1.00 0.00 O ATOM 211 CB SER A 16 2.005 -5.285 -0.014 1.00 0.00 C ATOM 212 OG SER A 16 1.108 -4.192 0.105 1.00 0.00 O ATOM 0 H SER A 16 1.554 -4.884 -2.401 1.00 0.00 H new ATOM 0 HA SER A 16 3.613 -4.048 -0.692 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.463 -6.173 -0.339 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.437 -5.515 0.960 1.00 0.00 H new ATOM 0 HG SER A 16 0.402 -4.417 0.746 1.00 0.00 H new ATOM 218 N ALA A 17 3.942 -7.063 -1.906 1.00 0.00 N ATOM 219 CA ALA A 17 4.866 -8.181 -2.048 1.00 0.00 C ATOM 220 C ALA A 17 6.201 -7.715 -2.618 1.00 0.00 C ATOM 221 O ALA A 17 7.236 -8.339 -2.398 1.00 0.00 O ATOM 222 CB ALA A 17 4.257 -9.262 -2.929 1.00 0.00 C ATOM 0 H ALA A 17 3.133 -7.105 -2.526 1.00 0.00 H new ATOM 0 HA ALA A 17 5.049 -8.600 -1.059 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.959 -10.090 -3.026 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.332 -9.621 -2.478 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.044 -8.850 -3.915 1.00 0.00 H new ATOM 228 N ILE A 18 6.161 -6.611 -3.351 1.00 0.00 N ATOM 229 CA ILE A 18 7.358 -6.043 -3.956 1.00 0.00 C ATOM 230 C ILE A 18 8.127 -5.220 -2.933 1.00 0.00 C ATOM 231 O ILE A 18 9.343 -5.346 -2.796 1.00 0.00 O ATOM 232 CB ILE A 18 7.026 -5.171 -5.195 1.00 0.00 C ATOM 233 CG1 ILE A 18 6.518 -6.031 -6.361 1.00 0.00 C ATOM 234 CG2 ILE A 18 8.240 -4.362 -5.635 1.00 0.00 C ATOM 235 CD1 ILE A 18 5.090 -6.514 -6.208 1.00 0.00 C ATOM 0 H ILE A 18 5.306 -6.088 -3.542 1.00 0.00 H new ATOM 0 HA ILE A 18 7.977 -6.875 -4.293 1.00 0.00 H new ATOM 0 HB ILE A 18 6.233 -4.482 -4.904 1.00 0.00 H new ATOM 0 HG12 ILE A 18 6.597 -5.454 -7.283 1.00 0.00 H new ATOM 0 HG13 ILE A 18 7.172 -6.897 -6.470 1.00 0.00 H new ATOM 0 HG21 ILE A 18 7.980 -3.760 -6.505 1.00 0.00 H new ATOM 0 HG22 ILE A 18 8.555 -3.708 -4.822 1.00 0.00 H new ATOM 0 HG23 ILE A 18 9.054 -5.039 -5.893 1.00 0.00 H new ATOM 0 HD11 ILE A 18 4.814 -7.113 -7.076 1.00 0.00 H new ATOM 0 HD12 ILE A 18 5.006 -7.120 -5.306 1.00 0.00 H new ATOM 0 HD13 ILE A 18 4.422 -5.656 -6.132 1.00 0.00 H new ATOM 247 N GLY A 19 7.404 -4.384 -2.214 1.00 0.00 N ATOM 248 CA GLY A 19 8.024 -3.553 -1.200 1.00 0.00 C ATOM 249 C GLY A 19 7.111 -2.456 -0.691 1.00 0.00 C ATOM 250 O GLY A 19 7.569 -1.365 -0.354 1.00 0.00 O ATOM 0 H GLY A 19 6.396 -4.262 -2.311 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.331 -4.180 -0.363 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.928 -3.104 -1.610 1.00 0.00 H new ATOM 254 N CYS A 20 5.820 -2.739 -0.624 1.00 0.00 N ATOM 255 CA CYS A 20 4.856 -1.765 -0.141 1.00 0.00 C ATOM 256 C CYS A 20 4.331 -2.163 1.229 1.00 0.00 C ATOM 257 O CYS A 20 4.134 -3.342 1.516 1.00 0.00 O ATOM 258 CB CYS A 20 3.698 -1.624 -1.118 1.00 0.00 C ATOM 259 SG CYS A 20 4.187 -1.020 -2.765 1.00 0.00 S ATOM 0 H CYS A 20 5.416 -3.635 -0.898 1.00 0.00 H new ATOM 0 HA CYS A 20 5.363 -0.804 -0.057 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.209 -2.592 -1.228 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.961 -0.941 -0.696 1.00 0.00 H new ATOM 264 N SER A 21 4.107 -1.173 2.064 1.00 0.00 N ATOM 265 CA SER A 21 3.606 -1.399 3.406 1.00 0.00 C ATOM 266 C SER A 21 2.296 -0.651 3.620 1.00 0.00 C ATOM 267 O SER A 21 2.160 0.503 3.210 1.00 0.00 O ATOM 268 CB SER A 21 4.653 -0.954 4.431 1.00 0.00 C ATOM 269 OG SER A 21 5.162 0.334 4.114 1.00 0.00 O ATOM 0 H SER A 21 4.265 -0.192 1.836 1.00 0.00 H new ATOM 0 HA SER A 21 3.414 -2.464 3.537 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.209 -0.938 5.426 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.470 -1.675 4.458 1.00 0.00 H new ATOM 0 HG SER A 21 5.828 0.597 4.784 1.00 0.00 H new ATOM 275 N CYS A 22 1.337 -1.310 4.258 1.00 0.00 N ATOM 276 CA CYS A 22 0.044 -0.700 4.527 1.00 0.00 C ATOM 277 C CYS A 22 0.195 0.371 5.601 1.00 0.00 C ATOM 278 O CYS A 22 0.546 0.074 6.743 1.00 0.00 O ATOM 279 CB CYS A 22 -0.964 -1.767 4.974 1.00 0.00 C ATOM 280 SG CYS A 22 -2.637 -1.130 5.333 1.00 0.00 S ATOM 0 H CYS A 22 1.432 -2.267 4.598 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.329 -0.236 3.614 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.038 -2.527 4.196 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.579 -2.261 5.866 1.00 0.00 H new ATOM 285 N LYS A 23 -0.052 1.618 5.228 1.00 0.00 N ATOM 286 CA LYS A 23 0.070 2.730 6.158 1.00 0.00 C ATOM 287 C LYS A 23 -1.144 3.635 6.040 1.00 0.00 C ATOM 288 O LYS A 23 -1.372 4.237 4.995 1.00 0.00 O ATOM 289 CB LYS A 23 1.343 3.535 5.871 1.00 0.00 C ATOM 290 CG LYS A 23 2.608 2.691 5.811 1.00 0.00 C ATOM 291 CD LYS A 23 3.841 3.541 5.548 1.00 0.00 C ATOM 292 CE LYS A 23 4.170 4.430 6.736 1.00 0.00 C ATOM 293 NZ LYS A 23 4.457 3.632 7.961 1.00 0.00 N ATOM 0 H LYS A 23 -0.339 1.885 4.286 1.00 0.00 H new ATOM 0 HA LYS A 23 0.129 2.331 7.171 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.223 4.060 4.923 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.462 4.295 6.643 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.731 2.153 6.751 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.508 1.942 5.025 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.691 2.894 5.331 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.677 4.158 4.665 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.033 5.052 6.497 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.335 5.104 6.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.978 4.219 8.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.562 3.317 8.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.031 2.803 7.708 1.00 0.00 H new ATOM 307 N SER A 24 -1.920 3.721 7.114 1.00 0.00 N ATOM 308 CA SER A 24 -3.119 4.548 7.137 1.00 0.00 C ATOM 309 C SER A 24 -4.081 4.137 6.020 1.00 0.00 C ATOM 310 O SER A 24 -4.733 4.978 5.403 1.00 0.00 O ATOM 311 CB SER A 24 -2.733 6.019 7.011 1.00 0.00 C ATOM 312 OG SER A 24 -1.830 6.396 8.040 1.00 0.00 O ATOM 0 H SER A 24 -1.738 3.224 7.986 1.00 0.00 H new ATOM 0 HA SER A 24 -3.632 4.402 8.087 1.00 0.00 H new ATOM 0 HB2 SER A 24 -2.276 6.197 6.038 1.00 0.00 H new ATOM 0 HB3 SER A 24 -3.628 6.639 7.062 1.00 0.00 H new ATOM 0 HG SER A 24 -1.595 7.342 7.939 1.00 0.00 H new ATOM 318 N LYS A 25 -4.147 2.823 5.780 1.00 0.00 N ATOM 319 CA LYS A 25 -5.010 2.231 4.752 1.00 0.00 C ATOM 320 C LYS A 25 -4.486 2.523 3.341 1.00 0.00 C ATOM 321 O LYS A 25 -5.158 2.258 2.347 1.00 0.00 O ATOM 322 CB LYS A 25 -6.461 2.705 4.936 1.00 0.00 C ATOM 323 CG LYS A 25 -7.486 1.916 4.147 1.00 0.00 C ATOM 324 CD LYS A 25 -8.846 1.936 4.829 1.00 0.00 C ATOM 325 CE LYS A 25 -8.823 1.165 6.143 1.00 0.00 C ATOM 326 NZ LYS A 25 -8.464 -0.270 5.948 1.00 0.00 N ATOM 0 H LYS A 25 -3.599 2.136 6.297 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.994 1.148 4.872 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.716 2.651 5.994 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.527 3.754 4.646 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.574 2.332 3.143 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.148 0.886 4.036 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.145 2.967 5.016 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.594 1.503 4.165 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.107 1.628 6.822 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.801 1.232 6.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.394 -0.739 6.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.197 -0.737 5.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.550 -0.335 5.457 1.00 0.00 H new ATOM 340 N VAL A 26 -3.260 3.017 3.263 1.00 0.00 N ATOM 341 CA VAL A 26 -2.620 3.294 1.984 1.00 0.00 C ATOM 342 C VAL A 26 -1.253 2.619 1.954 1.00 0.00 C ATOM 343 O VAL A 26 -0.467 2.764 2.880 1.00 0.00 O ATOM 344 CB VAL A 26 -2.423 4.807 1.735 1.00 0.00 C ATOM 345 CG1 VAL A 26 -1.969 5.060 0.304 1.00 0.00 C ATOM 346 CG2 VAL A 26 -3.688 5.592 2.039 1.00 0.00 C ATOM 0 H VAL A 26 -2.684 3.236 4.076 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.275 2.907 1.203 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.645 5.155 2.415 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.836 6.131 0.148 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.024 4.547 0.126 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.722 4.684 -0.389 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.512 6.651 1.853 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.497 5.240 1.399 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.963 5.448 3.084 1.00 0.00 H new ATOM 356 N CYS A 27 -0.968 1.878 0.907 1.00 0.00 N ATOM 357 CA CYS A 27 0.313 1.200 0.799 1.00 0.00 C ATOM 358 C CYS A 27 1.391 2.145 0.281 1.00 0.00 C ATOM 359 O CYS A 27 1.244 2.747 -0.782 1.00 0.00 O ATOM 360 CB CYS A 27 0.193 -0.028 -0.103 1.00 0.00 C ATOM 361 SG CYS A 27 -0.787 -1.375 0.633 1.00 0.00 S ATOM 0 H CYS A 27 -1.599 1.727 0.120 1.00 0.00 H new ATOM 0 HA CYS A 27 0.607 0.870 1.795 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.263 0.268 -1.048 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.192 -0.399 -0.333 1.00 0.00 H new ATOM 366 N TYR A 28 2.475 2.263 1.037 1.00 0.00 N ATOM 367 CA TYR A 28 3.589 3.116 0.670 1.00 0.00 C ATOM 368 C TYR A 28 4.829 2.274 0.449 1.00 0.00 C ATOM 369 O TYR A 28 5.002 1.225 1.072 1.00 0.00 O ATOM 370 CB TYR A 28 3.905 4.141 1.757 1.00 0.00 C ATOM 371 CG TYR A 28 2.856 5.213 1.980 1.00 0.00 C ATOM 372 CD1 TYR A 28 1.565 4.905 2.371 1.00 0.00 C ATOM 373 CD2 TYR A 28 3.183 6.546 1.816 1.00 0.00 C ATOM 374 CE1 TYR A 28 0.629 5.896 2.595 1.00 0.00 C ATOM 375 CE2 TYR A 28 2.255 7.546 2.033 1.00 0.00 C ATOM 376 CZ TYR A 28 0.978 7.215 2.424 1.00 0.00 C ATOM 377 OH TYR A 28 0.049 8.204 2.643 1.00 0.00 O ATOM 0 H TYR A 28 2.603 1.769 1.920 1.00 0.00 H new ATOM 0 HA TYR A 28 3.303 3.642 -0.241 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.060 3.610 2.696 1.00 0.00 H new ATOM 0 HB3 TYR A 28 4.847 4.628 1.507 1.00 0.00 H new ATOM 0 HD1 TYR A 28 1.284 3.871 2.504 1.00 0.00 H new ATOM 0 HD2 TYR A 28 4.185 6.811 1.512 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -0.373 5.636 2.903 1.00 0.00 H new ATOM 0 HE2 TYR A 28 2.530 8.581 1.897 1.00 0.00 H new ATOM 0 HH TYR A 28 0.458 9.079 2.479 1.00 0.00 H new ATOM 387 N ARG A 29 5.695 2.756 -0.409 1.00 0.00 N ATOM 388 CA ARG A 29 6.946 2.090 -0.707 1.00 0.00 C ATOM 389 C ARG A 29 8.067 3.101 -0.562 1.00 0.00 C ATOM 390 O ARG A 29 8.076 4.122 -1.248 1.00 0.00 O ATOM 391 CB ARG A 29 6.916 1.503 -2.117 1.00 0.00 C ATOM 392 CG ARG A 29 8.234 0.903 -2.571 1.00 0.00 C ATOM 393 CD ARG A 29 8.124 0.316 -3.972 1.00 0.00 C ATOM 394 NE ARG A 29 7.351 1.170 -4.887 1.00 0.00 N ATOM 395 CZ ARG A 29 7.709 2.401 -5.275 1.00 0.00 C ATOM 396 NH1 ARG A 29 8.832 2.955 -4.828 1.00 0.00 N ATOM 397 NH2 ARG A 29 6.927 3.085 -6.105 1.00 0.00 N ATOM 0 H ARG A 29 5.554 3.625 -0.924 1.00 0.00 H new ATOM 0 HA ARG A 29 7.107 1.263 -0.015 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.145 0.734 -2.161 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.626 2.286 -2.818 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.009 1.669 -2.556 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.541 0.125 -1.872 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.124 0.167 -4.379 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.654 -0.666 -3.914 1.00 0.00 H new ATOM 0 HE ARG A 29 6.476 0.796 -5.254 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.432 2.442 -4.182 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.094 3.893 -5.131 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.058 2.672 -6.444 1.00 0.00 H new ATOM 0 HH22 ARG A 29 7.196 4.023 -6.403 1.00 0.00 H new ATOM 411 N ASN A 30 8.974 2.825 0.372 1.00 0.00 N ATOM 412 CA ASN A 30 10.106 3.705 0.692 1.00 0.00 C ATOM 413 C ASN A 30 9.664 5.165 0.854 1.00 0.00 C ATOM 414 O ASN A 30 10.400 6.090 0.514 1.00 0.00 O ATOM 415 CB ASN A 30 11.275 3.582 -0.318 1.00 0.00 C ATOM 416 CG ASN A 30 10.954 4.018 -1.742 1.00 0.00 C ATOM 417 OD1 ASN A 30 10.424 3.245 -2.541 1.00 0.00 O ATOM 418 ND2 ASN A 30 11.275 5.262 -2.068 1.00 0.00 N ATOM 0 H ASN A 30 8.947 1.976 0.937 1.00 0.00 H new ATOM 0 HA ASN A 30 10.489 3.361 1.653 1.00 0.00 H new ATOM 0 HB2 ASN A 30 12.112 4.177 0.047 1.00 0.00 H new ATOM 0 HB3 ASN A 30 11.607 2.544 -0.340 1.00 0.00 H new ATOM 0 HD21 ASN A 30 11.084 5.608 -3.008 1.00 0.00 H new ATOM 0 HD22 ASN A 30 11.713 5.873 -1.379 1.00 0.00 H new TER 425 ASN A 30